CID 400208

4-(pyrrolo[1,2-a]quinoxalin-4-ylamino)benzoic acid

Structural Information

Molecular Formula
C18H13N3O2
SMILES
C1=CC=C2C(=C1)N=C(C3=CC=CN23)NC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C18H13N3O2/c22-18(23)12-7-9-13(10-8-12)19-17-16-6-3-11-21(16)15-5-2-1-4-14(15)20-17/h1-11H,(H,19,20)(H,22,23)
InChIKey
JQEUOLKYHVQMPX-UHFFFAOYSA-N
Compound name
4-(pyrrolo[1,2-a]quinoxalin-4-ylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.10077 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.108046 167.0
[M+Na]+ 326.089988 176.6
[M-H]- 302.093494 172.6
[M+NH4]+ 321.134593 181.9
[M+K]+ 342.063928 170.3
[M+H-H2O]+ 286.098030 158.0
[M+HCOO]- 348.098971 188.1
[M+CH3COO]- 362.114621 178.5
[M+Na-2H]- 324.075436 174.2
[M]+ 303.10022142 168.5
[M]- 303.10131858 168.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.